5-tert-butylsulfonyl-3-ethyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole

C11H19N3O2S — CID 118493359

IUPAC5-tert-butylsulfonyl-3-ethyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole
SMILESCCc1n[nH]c2c1CN(S(=O)(=O)C(C)(C)C)C2
InChIInChI=1S/C11H19N3O2S/c1-5-9-8-6-14(7-10(8)13-12-9)17(15,16)11(2,3)4/h5-7H2,1-4H3,(H,12,13)
InChIKeyPLBRHSXQOYOJNZ-UHFFFAOYSA-N
MW257.36 g/mol
LogP1.42
Rot. Bonds2

About 5-tert-butylsulfonyl-3-ethyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole

5-tert-butylsulfonyl-3-ethyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole (PubChem CID 118493359) has the molecular formula C11H19N3O2S and a molecular weight of 257.36 g/mol. Its IUPAC name is 5-tert-butylsulfonyl-3-ethyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole.

Molecular Properties

Compound Name5-tert-butylsulfonyl-3-ethyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole
PubChem CID118493359
Molecular FormulaC11H19N3O2S
Molecular Weight257.36 g/mol
Exact Mass257.12
IUPAC Name5-tert-butylsulfonyl-3-ethyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole
SMILESCCc1n[nH]c2c1CN(S(=O)(=O)C(C)(C)C)C2
InChIInChI=1S/C11H19N3O2S/c1-5-9-8-6-14(7-10(8)13-12-9)17(15,16)11(2,3)4/h5-7H2,1-4H3,(H,12,13)
InChIKeyPLBRHSXQOYOJNZ-UHFFFAOYSA-N
XLogP1.42
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butylsulfonyl-3-ethyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole?
The IUPAC name of 5-tert-butylsulfonyl-3-ethyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole (CID 118493359) is 5-tert-butylsulfonyl-3-ethyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole.
What is the SMILES notation for 5-tert-butylsulfonyl-3-ethyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole?
The canonical SMILES for 5-tert-butylsulfonyl-3-ethyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole is CCc1n[nH]c2c1CN(S(=O)(=O)C(C)(C)C)C2.
What is the InChIKey of 5-tert-butylsulfonyl-3-ethyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole?
The InChIKey is PLBRHSXQOYOJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2S/c1-5-9-8-6-14(7-10(8)13-12-9)17(15,16)11(2,3)4/h5-7H2,1-4H3,(H,12,13).
What are the key properties of 5-tert-butylsulfonyl-3-ethyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole?
5-tert-butylsulfonyl-3-ethyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole has a molecular weight of 257.36 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butylsulfonyl-3-ethyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole is sourced from PubChem (CID 118493359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).